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-2.5386 0.5955 -1.9745 1.1536 -0.1289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446FA6400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 122.0254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17749110015561082638 10675989 125 18340482386930295640 10906281 52 15936704708508728495 11479125 193 17246134172974499901 11578080 2 15580663955044313444 12788726 201 18271523083704462171 1361 2 17749394805767333868 14068700 675 16415487042961278689 14114211 68 17894925018306421142 14747282 305 16269150764178133295 15001296 14 17702651289726572177 15183329 4 18341890776185077933 15439362 3 17973733768041582492 15849732 13 9583519802448789190 16114785 44 15505210334723643692 19319366 153 18334847325460900434 21033648 29 17896321496725283046 21133410 62 18261122885154706131 21792965 302 18342457062991264072 21927370 108 17537979391651192202 23559900 14 17417524843400328959 2818148 4 17843129099822051850 3380486 77 16822474278354215886 404807 78 17169284813126410011 4340502 62 13623526874680238278 437795 51 18260838132685281631 513532 50 17631716292217380186 57527306 92 17703501186112963760 6086070 43 17917416684414766229 70251023 43 18193841444477964966 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 770.05 15.08 3.79 2.9 24.84 1.45 1.47 -1.73 -9.92 -2.83 2.67 -1.24 -0.81 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1663.455 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 422.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 2 31 9 10 27 32 35 14 17 26 16 38 40 30 20 3 18 12 37 5 36 24 34 23 25 6 19 39 33 7 21 13 15 28 29 4 11 8 41 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 1